ChemSpider 2D Image | Bromoacetaldehyde | C2H3BrO

Bromoacetaldehyde

  • Molecular FormulaC2H3BrO
  • Average mass122.949 Da
  • Monoisotopic mass121.936722 Da
  • ChemSpider ID94849

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

17157-48-1 [RN]
2-Bromoacetaldehyde
Acetaldehyde, 2-bromo- [ACD/Index Name]
acetaldehyde, bromo-
Bromacetaldehyd [German] [ACD/IUPAC Name]
Bromoacetaldehyde [ACD/IUPAC Name]
Bromoacétaldéhyde [French] [ACD/IUPAC Name]
2-Bromo acetaldehyde
4-01-00-03151 [Beilstein]
Acetaldehyde, bromo-(6CI,7CI,8CI,9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0969223 [DBID]
C14870 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 93.7±13.0 °C at 760 mmHg
    Vapour Pressure: 48.8±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 33.3±3.0 kJ/mol
    Flash Point: 73.6±7.2 °C
    Index of Refraction: 1.447
    Molar Refractivity: 19.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 2.06
    ACD/KOC (pH 5.5): 58.47
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.06
    ACD/KOC (pH 7.4): 58.47
    Polar Surface Area: 17 Å2
    Polarizability: 7.6±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 72.0±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.902e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1847e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-006  atm-m3/mole
   Group Method:   1.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.641E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -3.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9275
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9024  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9039
   Biowin6 (MITI Non-Linear Model):   0.8311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3437
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.48E+003 Pa (18.6 mm Hg)
  Log Koa (Koawin est  ): 3.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-009 
       Octanol/air (Koa) model:  1.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-008 
       Mackay model           :  9.68E-008 
       Octanol/air (Koa) model:  9.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9600 E-12 cm3/molecule-sec
      Half-Life =     1.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.763
      Log Koc:  0.441 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:         37  hours   (1.542 days)
    Half-Life from Model Lake :      496.6  hours   (20.69 days)

 Removal In Wastewater Treatment:
    Total removal:               2.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.1             32.3         1000       
   Water     46.9            360          1000       
   Soil      48.9            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 319 hr

    Click to predict properties on the Chemicalize site


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